2,3-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 771652
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n(c(cn1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H19N5OS/c1-10-11(2)21-15-7-12(5-6-14(15)20-10)16(23)18-8-13-9-19-17(24-4)22(13)3/h5-7,9H,8H2,1-4H3,(H,18,23)
• InChIKey: BWBQAGVJECAPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.790053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6034602
• LogD (pH = 7.4): 1.6969205
• Log P: 1.6982825
• 摩尔折射率: 95.1823 cm^3
• 极化性: 37.327984 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4